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NIH-ZINC06530605
MMsINC code: MMs02539200
Type:
Neutral
Formula:
C
2
6
H
3
7
N
7
O
3
SMILES:
O1CCCC1Cn1nnnc1C(N(CC1=Cc2cc(ccc2NC1=O)C)CCN1CCOCC1)CC
InChI:
InChI=1/C26H37N7O3/c1-3-24(25-28-29-30-33(25)18-22-5-4-12-36-22)32(9-8-31-10-13-35-14-11-31)17-21-16-20-15-19(2)6-7-23(20)27-26(21)34/h6-7,15-16,22,24H,3-5,8-14,17-18H2,1-2H3,(H,27,34)/t22-,24+/m1/s1
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Potential Energy
Epot(MMFF94)=145.791 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 495.628 g/mol
logS: -3.45427
SlogP: 2.64342
Reactive groups: 0
Topological Properties
Globularity: 0.140837
Sterimol/B1: 2.06773
Sterimol/B2: 5.04733
Sterimol/B3: 7.60004
Sterimol/B4: 11.0764
Sterimol/L: 15.8613
Surface and Volume Properties
Accessible surface: 764.049
Positive charged surface: 545.269
Negative charged surface: 184.662
Volume: 479.625
Hydrophobic surface: 666.398
Hydrophilic surface: 97.651
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
search links for this molecule:
Ions/Tautomers related molecules
MMs02539201
NIH-ZINC06530605