MMsINC Database Search


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MMsINC code: MMs01785670

Type: Neutral
Formula: C₂₁H₂₇N₃O₃

SMILES:

O(C(=O)C1N(Cc2[nH]c3c(c2C1)cccc3)C(=O)CN1CCC(CC1)C)C

InChI:

InChI=1/C21H27N3O3/c1-14-7-9-23(10-8-14)13-20(25)24-12-18-16(11-19(24)21(26)27-2)15-5-3-4-6-17(15)22-18/h3-6,14,19,22H,7-13H2,1-2H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.378 kcal/mol

Physical Properties
Molecular Weight: 369.465 g/mol	logS: -3.62714	SlogP: 2.59247	Reactive groups: 0

Topological Properties
Globularity: 0.0854509	Sterimol/B1: 2.72668	Sterimol/B2: 3.91574	Sterimol/B3: 5.3286
Sterimol/B4: 7.72207	Sterimol/L: 17.9987

Surface and Volume Properties
Accessible surface: 640.125	Positive charged surface: 482.682	Negative charged surface: 151.47	Volume: 361.875
Hydrophobic surface: 548.047	Hydrophilic surface: 92.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01785671
IBS-ZINC02103739