MMsINC Database Search


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MMsINC code: MMs00765344

Type: Neutral
Formula: C₂₁H₂₆N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(NCc2ccccc2)c([N+](=O)[O-])cc1)C(C)C

InChI:

InChI=1/C21H26N4O3/c1-16(2)21(26)24-12-10-23(11-13-24)18-8-9-20(25(27)28)19(14-18)22-15-17-6-4-3-5-7-17/h3-9,14,16,22H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.631 kcal/mol

Physical Properties
Molecular Weight: 382.464 g/mol	logS: -4.2932	SlogP: 3.7779	Reactive groups: 0

Topological Properties
Globularity: 0.0592243	Sterimol/B1: 2.55279	Sterimol/B2: 3.74339	Sterimol/B3: 3.84719
Sterimol/B4: 8.22903	Sterimol/L: 18.8126

Surface and Volume Properties
Accessible surface: 667.242	Positive charged surface: 407.929	Negative charged surface: 259.313	Volume: 372.75
Hydrophobic surface: 505.88	Hydrophilic surface: 161.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.