MMsINC Database Search


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MMsINC code: MMs01452481

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(NC(C)C1C2CC(C1)CC2)c1cc2nccnc2cc1

InChI:

InChI=1/C18H21N3O/c1-11(15-9-12-2-3-13(15)8-12)21-18(22)14-4-5-16-17(10-14)20-7-6-19-16/h4-7,10-13,15H,2-3,8-9H2,1H3,(H,21,22)/t11-,12-,13+,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3079 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -3.74497	SlogP: 3.1843	Reactive groups: 0

Topological Properties
Globularity: 0.0719967	Sterimol/B1: 2.15832	Sterimol/B2: 2.52489	Sterimol/B3: 4.99397
Sterimol/B4: 6.95372	Sterimol/L: 16.335

Surface and Volume Properties
Accessible surface: 542.96	Positive charged surface: 381.152	Negative charged surface: 161.808	Volume: 297
Hydrophobic surface: 448.01	Hydrophilic surface: 94.95

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.